CID 3025482

1-((2,3-dihydro-2-(4-methoxyphenyl)-6-nitro-3-oxo-1h-isoindol-1-yl)acetyl)-4-piperidinol

Structural Information

Molecular Formula
C22H23N3O6
SMILES
COC1=CC=C(C=C1)N2C(C3=C(C2=O)C=CC(=C3)[N+](=O)[O-])CC(=O)N4CCC(CC4)O
InChI
InChI=1S/C22H23N3O6/c1-31-17-5-2-14(3-6-17)24-20(13-21(27)23-10-8-16(26)9-11-23)19-12-15(25(29)30)4-7-18(19)22(24)28/h2-7,12,16,20,26H,8-11,13H2,1H3
InChIKey
HAFRVWZKASCWOI-UHFFFAOYSA-N
Compound name
3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-2-(4-methoxyphenyl)-5-nitro-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

425.1587 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.16598 199.4
[M+Na]+ 448.14792 202.5
[M-H]- 424.15142 205.6
[M+NH4]+ 443.19252 206.8
[M+K]+ 464.12186 194.2
[M+H-H2O]+ 408.15596 193.6
[M+HCOO]- 470.15690 213.5
[M+CH3COO]- 484.17255 219.5
[M+Na-2H]- 446.13337 199.3
[M]+ 425.15815 195.7
[M]- 425.15925 195.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe